期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 43, 页码 19409-19419出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21556f
关键词
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资金
- ESRF
- University of Torino
- ESRF, ISDD/Scientific Software Group
We present an application of valence to core X-ray emission spectroscopy to understand the electronic structure of the industrially relevant catalyst titanium silicalite-1. The experimental spectrum was modelled within density functional theory, adopting a one electron approach, investigating the effects of different basis sets, density functionals and cluster sizes. The description of titanium silicalite-1 valence states follows the Kohn-Sham evaluation of the molecular orbitals involved in the computed transitions.
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